2-Nitro-4-(trifluoromethyl)benzoic acid

HCID 642096

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 320-94-5
표준 SMILES: O=C(O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: MYSAXQPTXWKDPQ-UHFFFAOYSA-N
분자식: C8H4F3NO4
평균 분자량: 235.12 g/mol
단동위원소 질량: 235.00924227

이름 및 식별자

우선 이름: 2-Nitro-4-(trifluoromethyl)benzoic acid
IUPAC: 2-nitro-4-(trifluoromethyl)benzoic acid
영어명: 2-Nitro-4-trifluoromethylbenzoic acid
분자식: C8H4F3NO4
분자량: 235.12

이름 및 동의어

2-nitro-4-(trifluoromethyl)benzoic acid2-nitro-4-trifluoromethylbenzoic acid4-(trifluoromethyl)-2-nitrobenzoic acidUNII-K9M35SV4P3K9M35SV4P3alpha,alpha,alpha-Trifluoro-2-nitro-p-toluic acidDTXSID00348974p-Toluic acid, alpha,alpha,alpha-trifluoro-2-nitro-.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-2-NITRO-P-TOLUIC ACIDP-TOLUIC ACID, .ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-2-NITRO-RefChem:88672DTXCID90300046

이름 더 보기

2NTF-BOA2-Nitro-4-(trifLBUTTPARK 24\10-94RARECHEM AL BO 02892-Nitro-4-trifluoromNitrotrifluoromethylbenzoicacidNitro-4-(trifluoroMethyl)benzoi2-nitro-α,α,α-trifluor-p-toluic acidα,α,α-Trifluoro-2-nitro-p-toluic Acid

626-920-8InChI=1/C8H4F3NO4/c9-8(10,11)4-1-2-5(7(13)14)6(3-4)12(15)16/h1-3H,(H,13,14320-94-5NTFAbenzoic acid, 2-nitro-4-(trifluoromethyl)-MFCD00007142C8H4F3NO4TD1064

데이터베이스 식별자

CAS: 320-94-5
PubChem CID: 642096
DTXSID: DTXSID00348974
UNII: K9M35SV4P3
EC Number: 439-400-9、626-920-8
Nikkaji: J1.362.014H

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 83.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 7
회전 가능 결합 수: 1
무거운 원자 수: 16
형식 전하: 0
복잡도: 299

물리화학적 성질

녹는점: 134 · 134-138 °C(lit.)
끓는 점: 306.6 · 306.6±42.0 °C(Predicted)
밀도: 1.596 · 1.596±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO및메탄올에 용해됨
산도 계수 (pKa): 1.7 · 1.70±0.25(Predicted)
물리적 상태: 결정성 분말
색상: 옅은 노랑
BRN: 1985588 · 1985588
InChI: 1S/C8H4F3NO4/c9-8(10,11)4-1-2-5(7(13)14)6(3-4)12(15)16/h1-3H,(H,13,14)
InChIKey: MYSAXQPTXWKDPQ-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(cc1[N+]([O-])=O)C(F)(F)F

화학적 성질

Off-White to Pale Yellow Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 2% (1 of 49) of reports.

Warning

H315 (98%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.